MMsINC Database Search


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MMsINC code: MMs00229287

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(N1c2c(cc(cc2)C)C(CC1C)c1ccccc1)CC

InChI:

InChI=1/C20H23NO/c1-4-20(22)21-15(3)13-17(16-8-6-5-7-9-16)18-12-14(2)10-11-19(18)21/h5-12,15,17H,4,13H2,1-3H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1263 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -4.51934	SlogP: 4.66212	Reactive groups: 0

Topological Properties
Globularity: 0.168048	Sterimol/B1: 3.38138	Sterimol/B2: 4.13387	Sterimol/B3: 5.30884
Sterimol/B4: 6.52169	Sterimol/L: 14.6251

Surface and Volume Properties
Accessible surface: 543.755	Positive charged surface: 347.003	Negative charged surface: 196.753	Volume: 309.75
Hydrophobic surface: 482.525	Hydrophilic surface: 61.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.